MMsINC Database Search


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MMsINC code: MMs00025558

Type: Neutral
Formula: C₉H₇F₃O

SMILES:

Fc1c(C(=O)CC)c(F)ccc1F

InChI:

InChI=1/C9H7F3O/c1-2-7(13)8-5(10)3-4-6(11)9(8)12/h3-4H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2494 kcal/mol

Physical Properties
Molecular Weight: 188.148 g/mol	logS: -2.78386	SlogP: 2.6966	Reactive groups: 0

Topological Properties
Globularity: 0.0241807	Sterimol/B1: 2.37536	Sterimol/B2: 2.3757	Sterimol/B3: 4.03879
Sterimol/B4: 4.17436	Sterimol/L: 11.3302

Surface and Volume Properties
Accessible surface: 344.015	Positive charged surface: 179.506	Negative charged surface: 164.509	Volume: 154.875
Hydrophobic surface: 293.715	Hydrophilic surface: 50.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.